(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C13H15BrO2 — CID 66557214

IUPAC(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=C(Br)C(=O)C=C[C@@]31OCC2
InChIInChI=1S/C13H15BrO2/c1-12-5-2-3-9-11(14)10(15)4-6-13(9,12)16-8-7-12/h4,6H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyGBKUBMKJHWQABC-CHWSQXEVSA-N
MW283.16 g/mol
LogP3.12
Rot. Bonds

About (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 66557214) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID66557214
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=C(Br)C(=O)C=C[C@@]31OCC2
InChIInChI=1S/C13H15BrO2/c1-12-5-2-3-9-11(14)10(15)4-6-13(9,12)16-8-7-12/h4,6H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyGBKUBMKJHWQABC-CHWSQXEVSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 66557214) is (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is C[C@]12CCCC3=C(Br)C(=O)C=C[C@@]31OCC2.
What is the InChIKey of (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is GBKUBMKJHWQABC-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-12-5-2-3-9-11(14)10(15)4-6-13(9,12)16-8-7-12/h4,6H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 283.16 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-7-bromo-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 66557214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).